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1133116-11-6 molecular structure
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4-[3-(3-bromophenyl)propyl]morpholine

ChemBase ID: 290476
Molecular Formular: C13H18BrNO
Molecular Mass: 284.19212
Monoisotopic Mass: 283.0571762
SMILES and InChIs

SMILES:
Brc1cc(CCCN2CCOCC2)ccc1
Canonical SMILES:
Brc1cccc(c1)CCCN1CCOCC1
InChI:
InChI=1S/C13H18BrNO/c14-13-5-1-3-12(11-13)4-2-6-15-7-9-16-10-8-15/h1,3,5,11H,2,4,6-10H2
InChIKey:
BRDFMYRGMMWEOR-UHFFFAOYSA-N

Cite this record

CBID:290476 http://www.chembase.cn/molecule-290476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(3-bromophenyl)propyl]morpholine
IUPAC Traditional name
4-[3-(3-bromophenyl)propyl]morpholine
Synonyms
4-(3-(3-Bromophenyl)propyl)morpholine
CAS Number
1133116-11-6
PubChem SID
180676007
PubChem CID
46739426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229608 Please log in.
Data Source Data ID
PubChem 46739426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2446387  LogD (pH = 7.4) 2.8656278 
Log P 3.1981246  Molar Refractivity 70.654 cm3
Polarizability 27.345037 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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